2-(2,6-dihydroxypiperidin-3-yl)-5-[3-[4-[2-[4-[(2-methylsulfonylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione

C37H41N5O8S — CID 167437155

About 2-(2,6-dihydroxypiperidin-3-yl)-5-[3-[4-[2-[4-[(2-methylsulfonylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione

2-(2,6-dihydroxypiperidin-3-yl)-5-[3-[4-[2-[4-[(2-methylsulfonylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione (PubChem CID 167437155) has the molecular formula C37H41N5O8S and a molecular weight of 715.83 g/mol. Its IUPAC name is 2-(2,6-dihydroxypiperidin-3-yl)-5-[3-[4-[2-[4-[(2-methylsulfonylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dihydroxypiperidin-3-yl)-5-[3-[4-[2-[4-[(2-methylsulfonylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione
• PubChem CID: 167437155
• Molecular Formula: C37H41N5O8S
• Molecular Weight: 715.83 g/mol
• Exact Mass: 715.27
• IUPAC Name: 2-(2,6-dihydroxypiperidin-3-yl)-5-[3-[4-[2-[4-[(2-methylsulfonylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione
• SMILES: CC(C)(c1ccc(OCCCNc2ccc3c(c2)C(=O)N(C2CCC(O)NC2O)C3=O)cc1)c1ccc(OCc2ccnc(S(C)(=O)=O)n2)cc1
• InChI: InChI=1S/C37H41N5O8S/c1-37(2,24-7-12-28(13-8-24)50-22-26-17-19-39-36(40-26)51(3,47)48)23-5-10-27(11-6-23)49-20-4-18-38-25-9-14-29-30(21-25)35(46)42(34(29)45)31-15-16-32(43)41-33(31)44/h5-14,17,19,21,31-33,38,41,43-44H,4,15-16,18,20,22H2,1-3H3
• InChIKey: HNBJPELLNWCSGF-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 180.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.83
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dihydroxypiperidin-3-yl)-5-[3-[4-[2-[4-[(2-methylsulfonylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dihydroxypiperidin-3-yl)-5-[3-[4-[2-[4-[(2-methylsulfonylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione (CID 167437155) is 2-(2,6-dihydroxypiperidin-3-yl)-5-[3-[4-[2-[4-[(2-methylsulfonylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dihydroxypiperidin-3-yl)-5-[3-[4-[2-[4-[(2-methylsulfonylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dihydroxypiperidin-3-yl)-5-[3-[4-[2-[4-[(2-methylsulfonylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione is CC(C)(c1ccc(OCCCNc2ccc3c(c2)C(=O)N(C2CCC(O)NC2O)C3=O)cc1)c1ccc(OCc2ccnc(S(C)(=O)=O)n2)cc1.

What is the InChIKey of 2-(2,6-dihydroxypiperidin-3-yl)-5-[3-[4-[2-[4-[(2-methylsulfonylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione?

The InChIKey is HNBJPELLNWCSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O8S/c1-37(2,24-7-12-28(13-8-24)50-22-26-17-19-39-36(40-26)51(3,47)48)23-5-10-27(11-6-23)49-20-4-18-38-25-9-14-29-30(21-25)35(46)42(34(29)45)31-15-16-32(43)41-33(31)44/h5-14,17,19,21,31-33,38,41,43-44H,4,15-16,18,20,22H2,1-3H3.

What are the key properties of 2-(2,6-dihydroxypiperidin-3-yl)-5-[3-[4-[2-[4-[(2-methylsulfonylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione?

2-(2,6-dihydroxypiperidin-3-yl)-5-[3-[4-[2-[4-[(2-methylsulfonylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione has a molecular weight of 715.83 g/mol, XLogP of 3.65, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dihydroxypiperidin-3-yl)-5-[3-[4-[2-[4-[(2-methylsulfonylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione is sourced from PubChem (CID 167437155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).